2-Hepten-4-yne,1-bromo-6,6-dimethyl-, (2E)- (78629-21-7)

The (E)-1-Bromo-6,6-dimethyl-2-hepten-4-yne with the CAS number 78629-21-7 is also called 2-Hepten-4-yne,1-bromo-6,6-dimethyl-, (2E)-. Its molecular formula is C₉H₁₃Br. This chemical is a kind of organics. It should be stored in dry and cool environment.

The properties of the chemical are: (1)ACD/LogP: 3.56; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4; (4)ACD/LogD (pH 7.4): 4; (5)ACD/BCF (pH 5.5): 687; (6)ACD/BCF (pH 7.4): 687; (7)ACD/KOC (pH 5.5): 3735; (8)ACD/KOC (pH 7.4): 3735; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 0Ų; (13)Index of Refraction: 1.504; (14)Molar Refractivity: 49.505 cm³; (15)Molar Volume: 167.246 cm³; (16)Polarizability: 19.625×10^-24cm³; (17)Surface Tension: 33.65 dyne/cm; (18)Enthalpy of Vaporization: 44.038 kJ/mol; (19)Vapour Pressure: 0.15 mmHg at 25°C.

Uses: This chemical can react with methyl-(7-methyl-naphthalen-1-ylmethyl)-amine to prepare (6,6-dimethyl-hept-2-en-4-ynyl)-methyl-(7-methyl-naphthalen-1-ylmethyl)-amin. This reaction needs reagent K₂CO₃ and solvent dimethylformamide at Ambient temperature. The yield is 56%.

You can still convert the following datas into molecular structure:
(1)SMILES: CC(C)(C)C#C\C=C\CBr
(2)InChI: InChI=1/C9H13Br/c1-9(2,3)7-5-4-6-8-10/h4,6H,8H2,1-3H3/b6-4+
(3)InChIKey: OOLYZFSILFGXCC-GQCTYLIABK